Abstract: All species involved in the multi-channel reaction of an oxygen atom with a fluorinated methyl radical have been investigated using density functional theory (DFT). The geometries of the reactants, intermediates, transition states and products are optimized at the B3LYP/6-311＋＋G(2d, 2p) level. The potential energy surface for this reaction is calculated at the same level of theory. Various possible production channels involved in the reaction of O(3P)＋CH2F are examined. The vibrational mode analysis is used to elucidate the relationship between the transition states, intermediates and the products. The extensive investigation shows that the reaction mechanism is reliable.

Key words: Density functional theory(DFT), Multi-channel reaction, Vibrational modes